[
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    "molid": "mol31996",
    "smiles": "O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCNCCc1ccccc1",
    "microspecies": [
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        "id": "0_1",
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        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)CCNCCc1ccccc1",
        "std_free_energy": -5.042322635650635,
        "relative_population": 0.41009311440949614
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        "id": "0_3",
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        "smiles": "O=S(=O)(CCCNCCc1ccc(O)c2nc([O-])sc12)CC[NH2+]CCc1ccccc1",
        "std_free_energy": -5.062289714813232,
        "relative_population": 0.41836377174389905
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        "id": "0_6",
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        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)CCNCCc1ccccc1",
        "std_free_energy": -3.627359390258789,
        "relative_population": 0.09962578302835798
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        "id": "1_3",
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        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)CCNCCc1ccccc1",
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        "id": "1_5",
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        "smiles": "O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CC[NH2+]CCc1ccccc1",
        "std_free_energy": -6.048526763916016,
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        "id": "1_9",
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        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)CC[NH2+]CCc1ccccc1",
        "std_free_energy": -4.9613423347473145,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]